ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)dicyclopropanecarboxamide | C21H22N2O2

N,N'-(Methylenedi-4,1-phenylene)dicyclopropanecarboxamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID586239

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cyclopropanecarboxamide, N,N'-(methylenedi-4,1-phenylene)bis- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)dicyclopropancarboxamid [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)dicyclopropanecarboxamide [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)dicyclopropanecarboxamide [French] [ACD/IUPAC Name]
cyclopropyl-N-(4-{[4-(cyclopropylcarbonylamino)phenyl]methyl}phenyl)carboxamid e
cyclopropyl-N-(4-{[4-(cyclopropylcarbonylamino)phenyl]methyl}phenyl)carboxamide
MFCD01107306
N-(4-{4-[(cyclopropylcarbonyl)amino]benzyl}phenyl)cyclopropanecarboxamide
N,N'-(methanediyldibenzene-4,1-diyl)dicyclopropanecarboxamide
N,N'-[methylenebis(4,1-phenylene)]dicyclopropanecarboxamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11367352 [DBID]
BAS 00540883 [DBID]
TimTec1_000629 [DBID]
ZINC00035345 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 626.2±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 227.4±29.7 °C
Index of Refraction: 1.702
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.30
ACD/KOC (pH 5.5): 1228.43
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.30
ACD/KOC (pH 7.4): 1228.46
Polar Surface Area: 58 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 253.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-012  (Modified Grain method)
    Subcooled liquid VP: 4.06E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.189
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18969 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0633
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0843
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5860
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.41E-008 Pa (4.06E-010 mm Hg)
  Log Koa (Koawin est  ): 14.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.4 
       Octanol/air (Koa) model:  65.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6350 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.953E+004
      Log Koc:  4.695 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.243 (BCF = 174.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+009  hours   (7.398E+007 days)
    Half-Life from Model Lake : 1.937E+010  hours   (8.071E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0147          8.11         1000       
   Water     11.5            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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